MassBank Record: MSBNK-Keio_Univ-KO002652
ACCESSION: MSBNK-Keio_Univ-KO002652
RECORD_TITLE: Diethanolamine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID D033
CH$NAME: Diethanolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H11NO2
CH$EXACT_MASS: 105.07898
CH$SMILES: OCCNCCO
CH$IUPAC: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
CH$LINK: CAS
111-42-2
CH$LINK: CHEBI
28123
CH$LINK: KEGG
C06772
CH$LINK: NIKKAJI
J808G
CH$LINK: PUBCHEM
SID:8992
CH$LINK: INCHIKEY
ZBCBWPMODOFKDW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021932
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 106
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-0900000000-a5ca41984423de95ef78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
33.500 19802.0 1
41.600 49505.0 1
46.000 237624.0 1
49.800 49505.0 1
52.100 29703.0 1
55.300 227723.0 1
56.000 108911.0 1
60.100 69307.0 1
61.000 49505.0 1
62.200 173267.5 1
68.200 24752.5 1
69.900 4876242.5 10
73.000 168317.0 1
74.200 1455447.0 3
88.100 27811909.0 55
88.600 2267329.0 4
105.500 5074262.5 10
106.000 508322290.5 999
//